IN-VITRO AND IN-SILICO STUDIES FOR VARIOUS BIOTECHNOLOGICAL ASPECTS OF VITEX NEGUNDO

Abstract

Vitex negundo, also known as the Chinese chaste tree, is a medicinal plant famous for its healing qualities. This study aims at examining various biotechnological aspects of V. negundo using in vitro and in silico techniques so as to appreciate its probable utilities in nowadays medicine. Standard techniques were employed in analysing phytochemical content of the plant in order to identify pharmaceutical compounds in biological experiments. An investigation was done to explore different biotechnological attributes of Vitex negundo, such as its phytochemical composition, capability to produce nanoparticles, capacity to produce biochar, as well as multiple uses in different fields. 0.162gms of empty MgO-NPs and 0.094gms of plant extract based MgO-NPs was synthesized which showed maximum absorbance peak of at a wavelength of 238 nm, conforming the formation of particles at nanoscale. These nanoparticles showed anti-bacterial properties and also degraded dye showing its maximum efficiency on methyl red dye. The pyrolysis of Vitex negundo seeds yielded 13.8gms of biochar with an average yield of 27.6% (w/w) relative to the initial seed mass and when this biochar was used for heavy metal remediation maximum removal percentage was seen in case of nickel. By utilizing in-silico tools we predicted that Negundoside outperformed all other phytocompounds in terms of binding energy of -8.9 kcal/mol by using molecular docking methods. ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties and potential molecular targets of the bioactive compounds was also found in Vitex by using admetSAR. The computational analysis showed that multiple phytocompounds exhibited drug-like characteristics and had low toxicity in their ADMET profiles. Molecular docking research confirmed the results of the in vitro experiments in that it indicated strong protein affinities for these drugs associated with viral pathogenicity. The use of laboratory experiments and virtual simulations has led to a deep understanding of the biotechnological capacities of Vitex negundo, hence opening doors for more investigations and advancements in this area.